PC-Compounds ::= { { id { id cid 65559 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, element { i, i, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21 }, aid2 { 14, 20, 13, 17, 16, 34, 16, 22, 35, 9, 29, 30, 9, 10, 23, 24, 16, 25, 11, 12, 14, 26, 15, 27, 14, 15, 28, 18, 19, 20, 31, 21, 32, 22, 22, 33 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 7, top 8, bottom 16, below 25, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -2487, 10, -4 }, { 29371, 10, -4 }, { 1638, 10, -3 }, { -31088, 10, -4 }, { -53203, 10, -4 }, { 55019, 10, -4 }, { -51056, 10, -4 }, { -36771, 10, -4 }, { -39787, 10, -4 }, { -2259, 10, -3 }, { -19684, 10, -4 }, { -12736, 10, -4 }, { 345, 10, -3 }, { -6576, 10, -4 }, { 369, 10, -4 }, { -42152, 10, -4 }, { 26014, 10, -4 }, { 23572, 10, -4 }, { 3785, 10, -3 }, { 3328, 10, -3 }, { 47556, 10, -4 }, { 45271, 10, -4 }, { -38374, 10, -4 }, { -43775, 10, -4 }, { -31254, 10, -4 }, { -27593, 10, -4 }, { -15035, 10, -4 }, { 8017, 10, -4 }, { -49141, 10, -4 }, { -59213, 10, -4 }, { 14321, 10, -4 }, { 39637, 10, -4 }, { 56845, 10, -4 }, { -33087, 10, -4 }, { 62533, 10, -4 } }, y { { -22562, 10, -4 }, { 32664, 10, -4 }, { -18968, 10, -4 }, { 15944, 10, -4 }, { 11599, 10, -4 }, { 19738, 10, -4 }, { 14135, 10, -4 }, { -5018, 10, -4 }, { 9852, 10, -4 }, { -8765, 10, -4 }, { -12889, 10, -4 }, { -8019, 10, -4 }, { -15655, 10, -4 }, { -16358, 10, -4 }, { -11487, 10, -4 }, { 12475, 10, -4 }, { -9182, 10, -4 }, { 359, 10, -3 }, { -12405, 10, -4 }, { 13457, 10, -4 }, { -2539, 10, -4 }, { 10393, 10, -4 }, { -7659, 10, -4 }, { -11333, 10, -4 }, { 16033, 10, -4 }, { -13457, 10, -4 }, { -4785, 10, -4 }, { -10987, 10, -4 }, { 12655, 10, -4 }, { 8402, 10, -4 }, { 5968, 10, -4 }, { -22465, 10, -4 }, { -5087, 10, -4 }, { 17535, 10, -4 }, { 15661, 10, -4 } }, z { { -28504, 10, -4 }, { -10648, 10, -4 }, { -2085, 10, -4 }, { -13284, 10, -4 }, { -11532, 10, -4 }, { 4913, 10, -4 }, { 16424, 10, -4 }, { 1079, 10, -3 }, { 8519, 10, -4 }, { 7212, 10, -4 }, { -5694, 10, -4 }, { 16928, 10, -4 }, { 701, 10, -4 }, { -8972, 10, -4 }, { 13651, 10, -4 }, { -6282, 10, -4 }, { -393, 10, -4 }, { -5127, 10, -4 }, { 6012, 10, -4 }, { -34, 10, -2 }, { 7738, 10, -4 }, { 3034, 10, -4 }, { 21339, 10, -4 }, { 5151, 10, -4 }, { 11577, 10, -4 }, { -13131, 10, -4 }, { 2704, 10, -3 }, { 21358, 10, -4 }, { 26327, 10, -4 }, { 1429, 10, -3 }, { -10305, 10, -4 }, { 9687, 10, -4 }, { 12771, 10, -4 }, { -22755, 10, -4 }, { 9551, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001001700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 624984, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 17274830181160718146", "105312 117 17775291589866018926", "11640471 11 18129107886771445578", "12403259 118 18410292557472401546", "12596602 18 14201411494283428580", "12633257 1 16950561159772288368", "12670546 177 14620787206432823682", "12788726 201 17842542222163324246", "12892183 10 17386859480785783562", "13103583 49 12973894663236401557", "13149001 5 16342558717018207211", "13402501 40 18040709230298936821", "13544653 18 9007052465902316099", "13583140 156 18041000605380713667", "14178342 30 16443643362506194243", "14251764 38 18334017176896493997", "14576447 43 10015597086345542432", "15163728 17 17845113838378958797", "15188451 53 15357988914455962137", "15209294 21 17240482473054207795", "15238133 3 17894918442916679900", "15295992 7 17894635872137558024", "1813 80 13479141172173643102", "200 152 9079115570272599350", "20715895 44 18268995284881856833", "20871999 31 15913044356645866327", "21033648 29 17023181566409125877", "21033650 10 15912789218297618152", "21475661 188 18040429980020001885", "21713013 43 11959741451481532202", "21860390 5 18337961095039795948", "21864079 5 18191593166879763036", "22907989 373 17844800593840623871", "23227448 37 18334013929974382487", "235170 7 13758074060794411161", "23559900 14 18269845215992184882", "2838139 119 18338791226329666429", "351380 180 18186799162764178197", "4259306 186 10159696872030306665", "4409770 3 15103280014303614271", "465052 167 11530776902668126657", "474 4 18335140916391932730", "5081480 168 17555757420349114021" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44816, 10, -2 }, { 1088, 10, -2 }, { 302, 10, -2 }, { 195, 10, -2 }, { 105, 10, -2 }, { 111, 10, -2 }, { 97, 10, -2 }, { 858, 10, -2 }, { -212, 10, -2 }, { -117, 10, -2 }, { 182, 10, -2 }, { 114, 10, -2 }, { -78, 10, -2 }, { -97, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 913983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2658, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 64, 147, 102, 144, 105, 43, 110, 49, 15, 106, 26, 66, 17, 28, 62, 81, 69, 10, 148, 146, 73, 76, 128, 104, 101, 65, 91, 37, 39, 79, 113, 112, 75, 14, 94, 126, 47, 98, 27, 119, 114, 70, 32, 20, 24, 54, 78, 103, 71, 107, 124, 18, 100, 63, 149, 88, 68, 90, 131, 53, 45, 21, 82, 51, 77, 44, 1, 92, 31, 86, 40, 36, 125, 80, 109, 93, 143, 129, 150, 61, 127, 33, 145, 38, 74, 9, 30, 13, 87, 118, 35, 56, 141, 140, 55, 5, 151, 111, 99, 83, 11, 19, 97, 34, 89, 22, 72, 25, 46, 16, 96, 2, 29, 135, 138, 116, 85, 48, 42, 7, 12, 117, 8, 57, 137, 41, 142, 60, 50, 84, 59, 6, 132, 130, 23, 123, 120, 3, 52, 136, 108, 95, 115, 122, 67, 133, 58, 139, 134, 121, 152 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 0.66", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.08", "21 -0.15", "22 0.08", "26 0.15", "27 0.15", "28 0.15", "29 0.36", "3 -0.17", "30 0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "35 0.45", "4 -0.65", "5 -0.57", "6 -0.53", "7 -0.99", "8 0.14", "9 0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "3 4 5 16 anion", "6 10 11 12 13 14 15 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }